Crystallography Open Database

Information card for entry 4328030

Preview

Coordinates	4328030.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(tris(5-methylpyrazolylmethane))iron(II) perchlorate
Formula	C26 H32 Cl2 Fe N12 O8
Calculated formula	C26 H32 Cl2 Fe N12 O8
SMILES	C12n3c(cc[n]3[Fe]34([n]5ccc(C)n15)([n]1ccc(C)n21)[n]1ccc(C)n1C(n1c(cc[n]31)C)n1c(cc[n]41)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Tris(5-methylpyrazolyl)methane: Synthesis and Properties of Its Iron(II) Complex
Authors of publication	Margaret A. Goodman; Alexander Y. Nazarenko; Barbara J. Casavant; Zhanjie Li; William W. Brennessel; Michael J. DeMarco; Gen Long; M. Scott Goodman
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1084 - 1093
a	11.2103 ± 0.0006 Å
b	11.2103 ± 0.0006 Å
c	21.708 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2362.6 ± 0.3 Å³
Cell temperature	300 ± 0.2 K
Ambient diffraction temperature	300 ± 0.2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179383 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328030.cif
76974	2013-03-22	cif/ Adding structures of 4328030 via cif-deposit CGI script.	4328030.cif